6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C22H18F5N5O2 — CID 118195190

IUPAC6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H18F5N5O2/c23-21(24,22(25,26)27)15-1-3-16(4-2-15)31-20(34)13-7-18(14-8-28-12-29-9-14)19(30-10-13)32-6-5-17(33)11-32/h1-4,7-10,12,17,33H,5-6,11H2,(H,31,34)/t17-/m1/s1
InChIKeyXJCKZYFEKREOHG-QGZVFWFLSA-N
MW479.41 g/mol
LogP4.02
Rot. Bonds5

About 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide

6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 118195190) has the molecular formula C22H18F5N5O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID118195190
Molecular FormulaC22H18F5N5O2
Molecular Weight479.41 g/mol
Exact Mass479.14
IUPAC Name6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
InChIInChI=1S/C22H18F5N5O2/c23-21(24,22(25,26)27)15-1-3-16(4-2-15)31-20(34)13-7-18(14-8-28-12-29-9-14)19(30-10-13)32-6-5-17(33)11-32/h1-4,7-10,12,17,33H,5-6,11H2,(H,31,34)/t17-/m1/s1
InChIKeyXJCKZYFEKREOHG-QGZVFWFLSA-N
XLogP4.02
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 118195190) is 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1.
What is the InChIKey of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is XJCKZYFEKREOHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18F5N5O2/c23-21(24,22(25,26)27)15-1-3-16(4-2-15)31-20(34)13-7-18(14-8-28-12-29-9-14)19(30-10-13)32-6-5-17(33)11-32/h1-4,7-10,12,17,33H,5-6,11H2,(H,31,34)/t17-/m1/s1.
What are the key properties of 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 118195190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).